2-octadec-9-enoxy-3,1-benzoxazin-4-one

C26H39NO3 — CID 74014450

IUPAC2-octadec-9-enoxy-3,1-benzoxazin-4-one
SMILESCCCCCCCCC=CCCCCCCCCOc1nc2ccccc2c(=O)o1
InChIInChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-26-27-24-21-18-17-20-23(24)25(28)30-26/h9-10,17-18,20-21H,2-8,11-16,19,22H2,1H3
InChIKeyHSNBKIVYLQMWTE-UHFFFAOYSA-N
MW413.60 g/mol
LogP7.60
Rot. Bonds17

About 2-octadec-9-enoxy-3,1-benzoxazin-4-one

2-octadec-9-enoxy-3,1-benzoxazin-4-one (PubChem CID 74014450) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 2-octadec-9-enoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-octadec-9-enoxy-3,1-benzoxazin-4-one
PubChem CID74014450
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name2-octadec-9-enoxy-3,1-benzoxazin-4-one
SMILESCCCCCCCCC=CCCCCCCCCOc1nc2ccccc2c(=O)o1
InChIInChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-26-27-24-21-18-17-20-23(24)25(28)30-26/h9-10,17-18,20-21H,2-8,11-16,19,22H2,1H3
InChIKeyHSNBKIVYLQMWTE-UHFFFAOYSA-N
XLogP7.60
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one
CID 22992152
5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one
CID 22992194
2-pentoxy-1,3-benzoxazole
CID 175319075
2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 141072530
CID 70492452
CID 70492452
2-(heptylamino)-3,1-benzoxazin-4-one
CID 54169928
2-(pentylamino)-3,1-benzoxazin-4-one
CID 72702661
2,3-didodecoxyquinoxaline
CID 139934452
7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one
CID 54400137
2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 21030703
2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 10172881

Frequently Asked Questions

What is the IUPAC name of 2-octadec-9-enoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-octadec-9-enoxy-3,1-benzoxazin-4-one (CID 74014450) is 2-octadec-9-enoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-octadec-9-enoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-octadec-9-enoxy-3,1-benzoxazin-4-one is CCCCCCCCC=CCCCCCCCCOc1nc2ccccc2c(=O)o1.
What is the InChIKey of 2-octadec-9-enoxy-3,1-benzoxazin-4-one?
The InChIKey is HSNBKIVYLQMWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-26-27-24-21-18-17-20-23(24)25(28)30-26/h9-10,17-18,20-21H,2-8,11-16,19,22H2,1H3.
What are the key properties of 2-octadec-9-enoxy-3,1-benzoxazin-4-one?
2-octadec-9-enoxy-3,1-benzoxazin-4-one has a molecular weight of 413.60 g/mol, XLogP of 7.60, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadec-9-enoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 74014450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).